2-hydroxy-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 813946
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: C1CCc2nc(ncc2C1=O)O
• Canonical SMILES: Oc1nc2CCCC(=O)c2cn1
• InChI: InChI=1S/C8H8N2O2/c11-7-3-1-2-6-5(7)4-9-8(12)10-6/h4H,1-3H2,(H,9,10,12)
• InChIKey: GKVDLBDKFSAZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-hydroxy-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-hydroxy-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• CAS Number: 21599-39-3

CALCULATED PROPERTIES

• Acid pKa: 11.459107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6067505
• LogD (pH = 7.4): 0.6067134
• Log P: 0.60675097
• Molar Refractivity: 42.4941 cm^3
• Polarizability: 15.892643 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%